chempirical

Ponceau S

C22H12N4Na4O13S4CAS 6226-79-5760.55 g/mol

Open in Covalent MOL file
O−SOONNNNHOSO−OOSO−OOSO−OONa+Na+Na+Na+
AzoPhenolSulfonic acid

Properties

Molecular formula
C22H12N4Na4O13S4
Molar mass
760.55 g/mol
Exact mass
759.8874 Da
logP
2.84Crippen estimate
Polar surface area
287.1 Ų
H-bond donors / acceptors
5 / 13
Rotatable bonds
8

Identifiers

CAS number
6226-79-5
SMILES
[O-]S(=O)(=O)c1ccc(N=Nc2ccc(N=Nc3c(O)c(S([O-])(=O)=O)cc4cc(S([O-])(=O)=O)ccc34)c(S([O-])(=O)=O)c2)cc1.[Na+].[Na+].[Na+].[Na+]
InChIKey
NTBFSRIJWHXCHG-UHFFFAOYSA-N
InChI
InChI=1S/C22H16N4O13S4.4Na/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30;;;;/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;;

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-[2-[2-sulfo-4-[2-(4-sulfophenyl)diazenyl]phenyl]diazenyl]-, sodium salt (1:4)
  • C.I. Acid Red 112, tetrasodium salt
  • 2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-[[2-sulfo-4-[(4-sulfophenyl)azo]phenyl]azo]-, tetrasodium salt
  • C.I. Acid red 112
  • Ponceau S extra
  • Ponceau red S

Work with Ponceau S

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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